Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50915372

Structure

InChI Key XTBOPEPHSCCUBK-UHFFFAOYSA-N
Smiles OC1(C=2C=CC=CC2CC1C)C
InChI
InChI=1/C11H14O/c1-8-7-9-5-3-4-6-10(9)11(8,2)12/h3-6,8,12H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O
Molecular Weight 162.1
AlogP 2.09
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 94689-31-3
NORMAN SUSDAT
PubChem 3024376